Research groups

Computational Soft and Molecular Matter publications

2016 (4)

  1. Caro, M. A., Laurila, T. and Lopez-Acevedo O., Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations, The Journal of Chemical Physics 145, 244504 (2016).
  2. Caicedo-Dávila, S., Lopez-Acevedo, O., Velasco-Medina, J., and Avila, A., Density and localized states` impact on amorphous carbon electron transport mechanisms, Journal of Applied Physics 120, 214303-1-9 (2016).
  3. Giedraityte, Z., Lopez-Acevedo, O., Espinosa Leal, L.A., Pale, V., Sainio, J., Tripathi, T.S., and Karppinen, M., Three-Dimensional Uracil Network with Sodium as a Linker, Journal of Physical Chemistry C 120, pp. 26342-26349 (2016).
  4. Sainio, S., Jiang, H., Caro, M.A., Koehne, J., Lopez-Acevedo, O., Koskinen, J., Meyyappan, M., and Laurila T, Structural morphology of carbon nanofibers grown on different substrates, Carbon 98, pp. 343-351 (2016).

2015 (10)

  1. Espinosa Leal, L. A., Karpenko, A., Swasey, S., Gwinn, E. G., Rojas-Cervellera, V., Rovira., C., Lopez-Acevedo, O., The Role of Hydrogen Bonds in the Stabilization of Silver-Mediated Cytosine Tetramers, Journal of Physical Chemistry Letters 6, 4061-4066 (2015).
  2. Schulz, S; Tanner, DP; OReilly, EP; Caro, MA; Martin, TL; Bagot, PAJ; Moody, MP; Tang, F; Griffiths, JT; Oehler, F; Kappers, MJ; Oliver, RA; Humphreys, CJ; Sutherland, D; Davies, MJ; Dawson, P, Structural, electronic, and optical properties of m-plane InGaN/GaN quantum wells: Insights from experiment and atomistic theory, Physical Review B 92, pp. 235419 (2015).
  3. Caro, M., Zhang, S., Riekkinen, T., Ylilammi, M., Moram, M., Lopez-Acevedo, O., Molarius, J.. Laurila, T., Piezoelectric coefficients and spontaneous polarization of ScAlN, Journal of Physics: Condensed Matter 27, 245901 (2015).
  4. Espinosa Leal, L. A., Karpenko, A., Caro, M. A., Lopez-Acevedo, O., Optimizing a parametrized Thomas-Fermi-Dirac-Weizsacker density functional for atoms, Physical Chemistry Chemical Physics 17, 31463-31471 (2015).
  5. Weissker H.-Ch., Lopez-Acevedo O., Whetten R. L., and López Lozano X., Optical Spectra of the Special Au144 Gold-Cluster Compounds: Sensitivity to Structure & Symmetry, Journal of Physical Chemistry 119, 11250 (2015).
  6. Caro M. A., Määttää J., Lopez-Acevedo O., Laurila T., Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment, Journal of Applied Physics 117, 034502 (2015).
  7. Protopopova, VS; Wester, N; Caro, MA; Gabdullin, PG; Palomaki, T; Laurila, T; Koskinen, J, Ultrathin undoped tetrahedral amorphous carbon films: thickness dependence of the electronic structure and implications for their electrochemical behaviour, Physical Chemistry Chemical Physics 17, pp. 9020-9031 (2015).
  8. Schulz, S., Caro, M.A., Coughlan, C., and OReilly, E.P., Atomistic analysis of the impact of alloy and well-width fluctuations on the electronic and optical properties of InGaN-GaN quantum well, Physical Review B 91, pp. 035439 (2015).
  9. Swasey, S.M., Espinosa Leal, L., Lopez-Acevedo, O., Pavlovich, J., Gwinn, E.G., Silver(I) as DNA Glue: Ag+ mediated pairs revealed, Scientific Reports 5, 1-9 (2015).
  10. Espinosa Leal L., Lopez-Acevedo O., On the interaction between gold and silver metal atoms and DNA/RNA nucleo bases - A comprehensive computational study of ground state properties, Nanotechnology Reviews 4, 173-191 (2015).

2014 (4)

  1. Zoubkoff, R., Triozon, F., Niquet, Y.-M., Latil, S., Boron and nitrogen codoping effect on transport properties of carbon nanotubes, Physical Review B 90, 125418 (2014).
  2. Lehtomäki, J., Makkonen, I., Caro, M. A., Harju, A., Lopez-Acevedo, O., Orbital-free density functional theory implementation with the projector augmented-wave method, Journal of Chemical Physics 141, 234102 (2014).
  3. Caro M., Zoubkoff R., Lopez-Acevedo O.; Laurila T., Atomic and electronic structure of amorphous carbon surfaces from density functional theory: properties and simulation strategies, Carbon 77, 1168-1182 (2014).
  4. Leukkunen, L., Verho, T., Lopez-Acevedo, O., A multi-scale code for flexible hybrid simulations using ASE framework, Computing in Science & Engineering 16, 54 (2014).

2013 (1)

  1. Ojanperä, A., Puska, M. J., and Lopez-Acevedo, O., First-Principles Study of Excited State Evolution in a Protected Gold Complex, Journal of Physical Chemistry C 117, 11837?11842 (2013).